Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
Abstract
Optimal descriptors calculated with International Chemical Identifier (InChI) have been used to construct one-variable model of the solubility of fullerene C60 in organic solvents . Attempts to calculate the model for three splits into training and test sets gave stable results.
| Information | |
|---|---|
| Content Type | Non OER |
| Author(s) | Andrew A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski |
| DOI | https://doi.org/10.1007/s10910-008-9514-0 |
| License | Copyright © 2008, Springer Science Business Media, LLC |
| Content Status | publish |
| Date Published | January 6, 2006 |
| Content Tags | Cheminformatics, Classroom Material, Content type, InChI Applications, Organic, Publication |
